ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate

C17H24F2O3S — CID 58562960

IUPACethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
SMILESCCOC(=O)[C@H](F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H24F2O3S/c1-6-22-15(20)14(19)17(5,11-23(21)16(2,3)4)12-9-7-8-10-13(12)18/h7-10,14H,6,11H2,1-5H3/t14-,17+,23-/m0/s1
InChIKeyFLUOSKAZSISTTD-KNUWZQJKSA-N
MW346.44 g/mol
LogP3.53
Rot. Bonds6

About ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate

ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate (PubChem CID 58562960) has the molecular formula C17H24F2O3S and a molecular weight of 346.44 g/mol. Its IUPAC name is ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
PubChem CID58562960
Molecular FormulaC17H24F2O3S
Molecular Weight346.44 g/mol
Exact Mass346.14
IUPAC Nameethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
SMILESCCOC(=O)[C@H](F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H24F2O3S/c1-6-22-15(20)14(19)17(5,11-23(21)16(2,3)4)12-9-7-8-10-13(12)18/h7-10,14H,6,11H2,1-5H3/t14-,17+,23-/m0/s1
InChIKeyFLUOSKAZSISTTD-KNUWZQJKSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773
methyl (2R,3S)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422785
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422795
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348
Ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634102
diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634103
ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate
CID 102081195
ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
CID 102081196
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
Ethyl 2-phenyl-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961889

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate?
The IUPAC name of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate (CID 58562960) is ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate?
The canonical SMILES for ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate is CCOC(=O)[C@H](F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate?
The InChIKey is FLUOSKAZSISTTD-KNUWZQJKSA-N. The full InChI is InChI=1S/C17H24F2O3S/c1-6-22-15(20)14(19)17(5,11-23(21)16(2,3)4)12-9-7-8-10-13(12)18/h7-10,14H,6,11H2,1-5H3/t14-,17+,23-/m0/s1.
What are the key properties of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate?
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate has a molecular weight of 346.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 58562960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).